3-(1-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-imidazol-2-yl)phenol

• ChemBase ID: 626466
• Molecular Formular: C17H13N3OS2
• Molecular Mass: 339.43462
• Monoisotopic Mass: 339.05000405
• SMILES: n1(c(ncc1)c1cc(O)ccc1)Cc1nc(sc1)c1sccc1
• Canonical SMILES: Oc1cccc(c1)c1nccn1Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H13N3OS2/c21-14-4-1-3-12(9-14)16-18-6-7-20(16)10-13-11-23-17(19-13)15-5-2-8-22-15/h1-9,11,21H,10H2
• InChIKey: DTFLGFMBXAKTIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-imidazol-2-yl)phenol
• IUPAC Traditional name: 3-(1-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}imidazol-2-yl)phenol
• Synonyms: 3-(1-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1H-imidazol-2-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.525206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5197616
• LogD (pH = 7.4): 4.045493
• Log P: 4.066313
• Molar Refractivity: 112.2823 cm^3
• Polarizability: 36.08307 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.55
• LOG S: -4.13
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4